4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid

C21H23NO4 — CID 59577192

IUPAC4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H23NO4/c1-21(2,3)17-6-4-5-7-18(17)26-16-12-22(13-16)19(23)14-8-10-15(11-9-14)20(24)25/h4-11,16H,12-13H2,1-3H3,(H,24,25)
InChIKeyVIYGIMQGFOOQLL-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.59
Rot. Bonds4

About 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid

4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid (PubChem CID 59577192) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
PubChem CID59577192
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H23NO4/c1-21(2,3)17-6-4-5-7-18(17)26-16-12-22(13-16)19(23)14-8-10-15(11-9-14)20(24)25/h4-11,16H,12-13H2,1-3H3,(H,24,25)
InChIKeyVIYGIMQGFOOQLL-UHFFFAOYSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501
3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 68513438
ethyl 2-[3-(2-tert-butylphenoxy)azetidin-1-yl]-2-oxoacetate
CID 59577194
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577234
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
[4-(difluoromethoxy)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 70788889
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910
[3-(2-methylphenoxy)azetidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 56756894
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
[3-(2-ethylphenoxy)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 70779616

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid (CID 59577192) is 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid is CC(C)(C)c1ccccc1OC1CN(C(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid?
The InChIKey is VIYGIMQGFOOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)17-6-4-5-7-18(17)26-16-12-22(13-16)19(23)14-8-10-15(11-9-14)20(24)25/h4-11,16H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid?
4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 59577192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).